data_HWY # _chem_comp.id HWY _chem_comp.name "(3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H41 N3 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-27 _chem_comp.pdbx_modified_date 2018-11-02 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 651.770 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HWY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6E7J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal HWY C12 C1 C 0 1 N N N 14.731 21.569 16.872 -5.733 -0.670 1.593 C12 HWY 1 HWY C14 C2 C 0 1 N N N 16.194 22.478 15.025 -7.083 -2.248 2.982 C14 HWY 2 HWY C16 C3 C 0 1 N N N 15.433 22.973 18.855 -3.959 -1.316 -0.103 C16 HWY 3 HWY C17 C4 C 0 1 N N R 16.281 24.171 18.381 -2.665 -0.708 0.442 C17 HWY 4 HWY C19 C5 C 0 1 N N S 17.826 23.998 18.703 -1.468 -1.501 -0.086 C19 HWY 5 HWY C21 C6 C 0 1 N N N 19.365 24.716 17.040 0.905 -1.026 -0.376 C21 HWY 6 HWY O22 O1 O 0 1 N N N 19.484 23.683 16.371 0.893 -1.726 -1.369 O22 HWY 7 HWY C24 C7 C 0 1 N N R 20.919 25.499 15.371 3.225 -0.663 -0.802 C24 HWY 8 HWY C26 C8 C 0 1 N N R 22.303 27.462 15.433 4.938 0.442 -2.143 C26 HWY 9 HWY C28 C9 C 0 1 N N N 22.217 27.872 17.691 6.342 1.911 -1.099 C28 HWY 10 HWY C30 C10 C 0 1 N N S 23.095 26.395 16.133 5.627 -0.257 -0.946 C30 HWY 11 HWY O51 O2 O 0 1 N N N 21.817 28.452 18.678 6.938 2.941 -0.852 O51 HWY 12 HWY O27 O3 O 0 1 N N N 21.727 28.289 16.492 5.482 1.793 -2.117 O27 HWY 13 HWY N29 N1 N 0 1 N N N 23.093 26.900 17.511 6.486 0.791 -0.379 N29 HWY 14 HWY C41 C11 C 0 1 Y N N 23.954 26.443 18.547 7.320 0.644 0.736 C41 HWY 15 HWY C46 C12 C 0 1 Y N N 24.565 25.217 18.373 7.386 -0.574 1.399 C46 HWY 16 HWY C45 C13 C 0 1 Y N N 25.426 24.710 19.367 8.210 -0.717 2.498 C45 HWY 17 HWY C44 C14 C 0 1 Y N N 25.624 25.440 20.514 8.968 0.353 2.939 C44 HWY 18 HWY C43 C15 C 0 1 Y N N 25.028 26.666 20.694 8.903 1.567 2.282 C43 HWY 19 HWY C42 C16 C 0 1 Y N N 24.153 27.160 19.707 8.087 1.714 1.178 C42 HWY 20 HWY C25 C17 C 0 1 N N N 21.155 26.876 14.665 3.433 0.493 -1.811 C25 HWY 21 HWY C31 C18 C 0 1 N N N 22.262 25.109 15.920 4.510 -0.600 0.060 C31 HWY 22 HWY O23 O4 O 0 1 N N N 20.085 25.769 16.465 2.046 -0.428 0.013 O23 HWY 23 HWY N20 N2 N 0 1 N N N 18.648 24.959 18.051 -0.226 -0.850 0.337 N20 HWY 24 HWY C32 C19 C 0 1 N N N 18.221 23.965 20.158 -1.513 -2.925 0.472 C32 HWY 25 HWY C38 C20 C 0 1 Y N N 19.667 23.660 20.319 -0.405 -3.741 -0.144 C38 HWY 26 HWY C37 C21 C 0 1 Y N N 20.081 22.335 20.108 -0.628 -4.436 -1.317 C37 HWY 27 HWY C36 C22 C 0 1 Y N N 21.426 21.974 20.237 0.387 -5.184 -1.882 C36 HWY 28 HWY C35 C23 C 0 1 Y N N 22.386 22.952 20.554 1.627 -5.237 -1.272 C35 HWY 29 HWY C34 C24 C 0 1 Y N N 21.961 24.249 20.767 1.851 -4.542 -0.099 C34 HWY 30 HWY C33 C25 C 0 1 Y N N 20.599 24.590 20.686 0.836 -3.790 0.463 C33 HWY 31 HWY O18 O5 O 0 1 N N N 15.918 25.357 19.145 -2.678 -0.760 1.870 O18 HWY 32 HWY N11 N3 N 0 1 N N N 15.705 21.827 17.944 -5.095 -0.477 0.288 N11 HWY 33 HWY C13 C26 C 0 1 N N N 14.815 22.595 15.707 -6.530 -1.976 1.582 C13 HWY 34 HWY C15 C27 C 0 1 N N N 13.748 22.166 14.737 -7.689 -1.858 0.589 C15 HWY 35 HWY S8 S1 S 0 1 N N N 16.355 20.471 18.678 -5.657 0.690 -0.743 S8 HWY 36 HWY O9 O6 O 0 1 N N N 17.117 20.934 19.807 -5.262 0.294 -2.050 O9 HWY 37 HWY O10 O7 O 0 1 N N N 16.995 19.776 17.600 -7.009 0.930 -0.380 O10 HWY 38 HWY C5 C28 C 0 1 Y N N 15.137 19.465 19.291 -4.774 2.173 -0.385 C5 HWY 39 HWY C4 C29 C 0 1 Y N N 14.637 19.615 20.614 -3.591 2.449 -1.045 C4 HWY 40 HWY C3 C30 C 0 1 Y N N 13.555 18.867 21.009 -2.898 3.610 -0.765 C3 HWY 41 HWY C6 C31 C 0 1 Y N N 14.549 18.550 18.488 -5.269 3.061 0.553 C6 HWY 42 HWY C7 C32 C 0 1 Y N N 13.448 17.773 18.912 -4.580 4.224 0.835 C7 HWY 43 HWY C2 C33 C 0 1 Y N N 12.967 17.978 20.187 -3.389 4.500 0.179 C2 HWY 44 HWY O39 O8 O 0 1 N N N 11.814 17.380 20.663 -2.710 5.644 0.455 O39 HWY 45 HWY C40 C34 C 0 1 N N N 11.161 16.456 19.792 -1.491 5.863 -0.259 C40 HWY 46 HWY H1 H1 H 0 1 N N N 13.719 21.610 17.302 -4.969 -0.718 2.368 H1 HWY 47 HWY H2 H2 H 0 1 N N N 14.916 20.564 16.466 -6.405 0.164 1.796 H2 HWY 48 HWY H3 H3 H 0 1 N N N 16.979 22.790 15.729 -7.735 -1.427 3.280 H3 HWY 49 HWY H4 H4 H 0 1 N N N 16.366 21.434 14.723 -7.651 -3.178 2.974 H4 HWY 50 HWY H5 H5 H 0 1 N N N 16.220 23.126 14.136 -6.258 -2.332 3.689 H5 HWY 51 HWY H6 H6 H 0 1 N N N 14.365 23.234 18.818 -3.905 -1.370 -1.190 H6 HWY 52 HWY H7 H7 H 0 1 N N N 15.709 22.705 19.885 -4.090 -2.318 0.305 H7 HWY 53 HWY H8 H8 H 0 1 N N N 16.144 24.330 17.301 -2.585 0.329 0.117 H8 HWY 54 HWY H9 H9 H 0 1 N N N 18.097 23.014 18.293 -1.507 -1.536 -1.175 H9 HWY 55 HWY H10 H10 H 0 1 N N N 20.517 24.751 14.672 3.152 -1.621 -1.317 H10 HWY 56 HWY H11 H11 H 0 1 N N N 22.951 28.055 14.771 5.144 -0.062 -3.086 H11 HWY 57 HWY H12 H12 H 0 1 N N N 24.109 26.292 15.720 6.199 -1.132 -1.256 H12 HWY 58 HWY H13 H13 H 0 1 N N N 24.383 24.646 17.474 6.794 -1.410 1.055 H13 HWY 59 HWY H14 H14 H 0 1 N N N 25.923 23.761 19.229 8.262 -1.664 3.014 H14 HWY 60 HWY H15 H15 H 0 1 N N N 26.261 25.043 21.290 9.611 0.239 3.799 H15 HWY 61 HWY H16 H16 H 0 1 N N N 25.229 27.245 21.584 9.496 2.401 2.629 H16 HWY 62 HWY H17 H17 H 0 1 N N N 23.640 28.098 19.859 8.040 2.662 0.661 H17 HWY 63 HWY H18 H18 H 0 1 N N N 21.419 26.736 13.606 2.839 0.326 -2.710 H18 HWY 64 HWY H19 H19 H 0 1 N N N 20.263 27.516 14.739 3.176 1.449 -1.355 H19 HWY 65 HWY H20 H20 H 0 1 N N N 22.134 24.586 16.879 4.424 0.182 0.815 H20 HWY 66 HWY H21 H21 H 0 1 N N N 22.776 24.447 15.208 4.702 -1.565 0.529 H21 HWY 67 HWY H22 H22 H 0 1 N N N 18.659 25.889 18.418 -0.216 -0.291 1.130 H22 HWY 68 HWY H23 H23 H 0 1 N N N 18.009 24.946 20.609 -1.384 -2.895 1.554 H23 HWY 69 HWY H24 H24 H 0 1 N N N 17.632 23.191 20.672 -2.474 -3.379 0.232 H24 HWY 70 HWY H25 H25 H 0 1 N N N 19.351 21.585 19.843 -1.597 -4.394 -1.794 H25 HWY 71 HWY H26 H26 H 0 1 N N N 21.727 20.947 20.094 0.213 -5.728 -2.799 H26 HWY 72 HWY H27 H27 H 0 1 N N N 23.432 22.695 20.629 2.421 -5.823 -1.713 H27 HWY 73 HWY H28 H28 H 0 1 N N N 22.687 25.014 21.000 2.819 -4.584 0.377 H28 HWY 74 HWY H29 H29 H 0 1 N N N 20.286 25.598 20.916 1.012 -3.243 1.378 H29 HWY 75 HWY H30 H30 H 0 1 N N N 14.996 25.547 19.017 -2.747 -1.655 2.230 H30 HWY 76 HWY H31 H31 H 0 1 N N N 14.641 23.618 16.073 -5.878 -2.797 1.283 H31 HWY 77 HWY H32 H32 H 0 1 N N N 12.761 22.247 15.217 -8.257 -2.789 0.581 H32 HWY 78 HWY H33 H33 H 0 1 N N N 13.778 22.814 13.849 -8.341 -1.037 0.888 H33 HWY 79 HWY H34 H34 H 0 1 N N N 13.925 21.123 14.436 -7.294 -1.665 -0.408 H34 HWY 80 HWY H35 H35 H 0 1 N N N 15.102 20.308 21.299 -3.209 1.755 -1.779 H35 HWY 81 HWY H36 H36 H 0 1 N N N 13.165 18.996 22.008 -1.973 3.825 -1.280 H36 HWY 82 HWY H37 H37 H 0 1 N N N 14.934 18.408 17.489 -6.196 2.845 1.063 H37 HWY 83 HWY H38 H38 H 0 1 N N N 12.997 17.041 18.258 -4.967 4.917 1.567 H38 HWY 84 HWY H39 H39 H 0 1 N N N 10.264 16.055 20.287 -1.051 6.809 0.055 H39 HWY 85 HWY H40 H40 H 0 1 N N N 10.868 16.970 18.865 -0.796 5.050 -0.049 H40 HWY 86 HWY H41 H41 H 0 1 N N N 11.847 15.630 19.552 -1.698 5.896 -1.329 H41 HWY 87 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HWY C25 C24 SING N N 1 HWY C25 C26 SING N N 2 HWY C15 C13 SING N N 3 HWY C14 C13 SING N N 4 HWY C24 C31 SING N N 5 HWY C24 O23 SING N N 6 HWY C26 C30 SING N N 7 HWY C26 O27 SING N N 8 HWY C13 C12 SING N N 9 HWY C31 C30 SING N N 10 HWY C30 N29 SING N N 11 HWY O22 C21 DOUB N N 12 HWY O23 C21 SING N N 13 HWY O27 C28 SING N N 14 HWY C12 N11 SING N N 15 HWY C21 N20 SING N N 16 HWY N29 C28 SING N N 17 HWY N29 C41 SING N N 18 HWY O10 S8 DOUB N N 19 HWY C28 O51 DOUB N N 20 HWY N11 S8 SING N N 21 HWY N11 C16 SING N N 22 HWY N20 C19 SING N N 23 HWY C46 C41 DOUB Y N 24 HWY C46 C45 SING Y N 25 HWY C17 C19 SING N N 26 HWY C17 C16 SING N N 27 HWY C17 O18 SING N N 28 HWY C6 C7 DOUB Y N 29 HWY C6 C5 SING Y N 30 HWY C41 C42 SING Y N 31 HWY S8 C5 SING N N 32 HWY S8 O9 DOUB N N 33 HWY C19 C32 SING N N 34 HWY C7 C2 SING Y N 35 HWY C5 C4 DOUB Y N 36 HWY C45 C44 DOUB Y N 37 HWY C42 C43 DOUB Y N 38 HWY C40 O39 SING N N 39 HWY C37 C36 DOUB Y N 40 HWY C37 C38 SING Y N 41 HWY C32 C38 SING N N 42 HWY C2 O39 SING N N 43 HWY C2 C3 DOUB Y N 44 HWY C36 C35 SING Y N 45 HWY C38 C33 DOUB Y N 46 HWY C44 C43 SING Y N 47 HWY C35 C34 DOUB Y N 48 HWY C4 C3 SING Y N 49 HWY C33 C34 SING Y N 50 HWY C12 H1 SING N N 51 HWY C12 H2 SING N N 52 HWY C14 H3 SING N N 53 HWY C14 H4 SING N N 54 HWY C14 H5 SING N N 55 HWY C16 H6 SING N N 56 HWY C16 H7 SING N N 57 HWY C17 H8 SING N N 58 HWY C19 H9 SING N N 59 HWY C24 H10 SING N N 60 HWY C26 H11 SING N N 61 HWY C30 H12 SING N N 62 HWY C46 H13 SING N N 63 HWY C45 H14 SING N N 64 HWY C44 H15 SING N N 65 HWY C43 H16 SING N N 66 HWY C42 H17 SING N N 67 HWY C25 H18 SING N N 68 HWY C25 H19 SING N N 69 HWY C31 H20 SING N N 70 HWY C31 H21 SING N N 71 HWY N20 H22 SING N N 72 HWY C32 H23 SING N N 73 HWY C32 H24 SING N N 74 HWY C37 H25 SING N N 75 HWY C36 H26 SING N N 76 HWY C35 H27 SING N N 77 HWY C34 H28 SING N N 78 HWY C33 H29 SING N N 79 HWY O18 H30 SING N N 80 HWY C13 H31 SING N N 81 HWY C15 H32 SING N N 82 HWY C15 H33 SING N N 83 HWY C15 H34 SING N N 84 HWY C4 H35 SING N N 85 HWY C3 H36 SING N N 86 HWY C6 H37 SING N N 87 HWY C7 H38 SING N N 88 HWY C40 H39 SING N N 89 HWY C40 H40 SING N N 90 HWY C40 H41 SING N N 91 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HWY SMILES ACDLabs 12.01 "C(N(CC(C(Cc1ccccc1)NC(=O)OC4CC2C(OC(=O)N2c3ccccc3)C4)O)S(c5ccc(cc5)OC)(=O)=O)C(C)C" HWY InChI InChI 1.03 "InChI=1S/C34H41N3O8S/c1-23(2)21-36(46(41,42)28-16-14-26(43-3)15-17-28)22-31(38)29(18-24-10-6-4-7-11-24)35-33(39)44-27-19-30-32(20-27)45-34(40)37(30)25-12-8-5-9-13-25/h4-17,23,27,29-32,38H,18-22H2,1-3H3,(H,35,39)/t27-,29+,30+,31-,32-/m1/s1" HWY InChIKey InChI 1.03 MCFYAJCOYWLLEO-YGMVDIOKSA-N HWY SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4OC(=O)N([C@H]4C3)c5ccccc5" HWY SMILES CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4OC(=O)N([CH]4C3)c5ccccc5" HWY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC(=O)N3c4ccccc4)O)S(=O)(=O)c5ccc(cc5)OC" HWY SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OC(=O)N3c4ccccc4)O)S(=O)(=O)c5ccc(cc5)OC" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier HWY "SYSTEMATIC NAME" ACDLabs 12.01 "(3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate" HWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(3~{a}~{S},5~{R},6~{a}~{R})-2-oxidanylidene-3-phenyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d][1,3]oxazol-5-yl] ~{N}-[(2~{S},3~{R})-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HWY "Create component" 2018-07-27 RCSB HWY "Initial release" 2018-11-07 RCSB #